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Compare vibrational frequencies in CCCBDB for C2H3NO (Nitrosoethylene)

mPW1PW91/6-311G*

18 11 26 13 55
Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency Scaled
Frequency
Harm.
diff
Fund.
diff
Symmetry Harmonic
Frequency
Fundamental
Frequency
Comment
1 A' 3281 3131           
2 A' 3189 3043           
3 A' 3172 3027           
4 A' 1712 1634           
5 A' 1649 1574           
6 A' 1424 1359           
7 A' 1295 1236           
8 A' 1165 1112           
9 A' 907 866           
10 A' 624 596           
11 A' 349 333   -157 A'   490 +-50
12 A" 1014 967           
13 A" 1006 960           
14 A" 688 657           
15 A" 182 174   24 A"   150 +-20
The calculated vibrational frequencies were scaled by 0.9544

See section Calculated; Vibrations; Scale Factors; Set scaling factors to change the scale factors used here.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to determine the least squares best scaling factor.
See section Calculated; Vibrations; Scale Factors; Scale factor uncertainty for information on where the above scaling factor is from.